Tb5Pr3Nd2

Alexandria ALEX

Alex-ID: agm005607306 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Tb5Pr3Nd2

Alex-ID

agm005607306

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

685.48

Å³

晶胞参数 a

9.3141

晶胞参数 b

9.3100

晶胞参数 c

11.2906

α 角

123.16

β 角

123.17

γ 角

70.93

组成

元素组成（原子分数）

组成信息

化学式

Tb5Pr3Nd2

10.00 · 50.0%

6.00 · 30.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.1846

eV/atom

形成能

0.1795

eV/atom

校正后总能量

-90.5260

原始总能量

-90.5260

电子结构

间接带隙

0.0000

直接带隙

0.0131

费米能级态密度

32.2148

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_183_spg15

分解产物

Tb4Pr3Nd Tb4PrNd3

计算时间

2023-06-25 05:47:47.993867

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607306).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005607306
data_agm005607306
_cell_length_a     9.31406
_cell_length_b     9.31004
_cell_length_c     11.29055
_cell_angle_alpha  123.16422
_cell_angle_beta   123.17258
_cell_angle_gamma  70.93200
_cell_volume       685.47831
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.27440 0.52440 0.04880 1.00000
  Tb2 Tb 0.72560 0.47560 0.95120 1.00000
  Tb3 Tb 0.02728 0.77728 0.55456 1.00000
  Tb4 Tb 0.52920 0.27920 0.55841 1.00000
  Tb5 Tb 0.97272 0.22272 0.44544 1.00000
  Tb6 Tb 0.47080 0.72080 0.44159 1.00000
  Tb7 Tb 0.86355 0.61150 0.73114 1.00000
  Tb8 Tb 0.13645 0.38850 0.26886 1.00000
  Tb9 Tb 0.36759 0.11964 0.73114 1.00000
  Tb10 Tb 0.63241 0.88036 0.26886 1.00000
  Pr1 Pr 0.22900 0.97900 0.95800 1.00000
  Pr2 Pr 0.77100 0.02100 0.04200 1.00000
  Pr3 Pr 0.72921 0.47869 0.25226 1.00000
  Pr4 Pr 0.27079 0.52131 0.74774 1.00000
  Pr5 Pr 0.02305 0.77357 0.25226 1.00000
  Pr6 Pr 0.97695 0.22643 0.74774 1.00000
  Nd1 Nd 0.76692 0.01656 0.74105 1.00000
  Nd2 Nd 0.23308 0.98344 0.25895 1.00000
  Nd3 Nd 0.47413 0.72449 0.74105 1.00000
  Nd4 Nd 0.52587 0.27551 0.25895 1.00000

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